[5-(3,4-dichlorophenyl)furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione

C20H15Cl2NOS — CID 126200993

IUPAC[5-(3,4-dichlorophenyl)furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione
SMILESS=C(c1ccc(-c2ccc(Cl)c(Cl)c2)o1)N1CCc2ccccc2C1
InChIInChI=1S/C20H15Cl2NOS/c21-16-6-5-14(11-17(16)22)18-7-8-19(24-18)20(25)23-10-9-13-3-1-2-4-15(13)12-23/h1-8,11H,9-10,12H2
InChIKeyMCEXZNWCWIYMFQ-UHFFFAOYSA-N
MW388.32 g/mol
LogP5.99
Rot. Bonds2

About [5-(3,4-dichlorophenyl)furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione

[5-(3,4-dichlorophenyl)furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione (PubChem CID 126200993) has the molecular formula C20H15Cl2NOS and a molecular weight of 388.32 g/mol. Its IUPAC name is [5-(3,4-dichlorophenyl)furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione.

Molecular Properties

Compound Name[5-(3,4-dichlorophenyl)furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione
PubChem CID126200993
Molecular FormulaC20H15Cl2NOS
Molecular Weight388.32 g/mol
Exact Mass387.03
IUPAC Name[5-(3,4-dichlorophenyl)furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione
SMILESS=C(c1ccc(-c2ccc(Cl)c(Cl)c2)o1)N1CCc2ccccc2C1
InChIInChI=1S/C20H15Cl2NOS/c21-16-6-5-14(11-17(16)22)18-7-8-19(24-18)20(25)23-10-9-13-3-1-2-4-15(13)12-23/h1-8,11H,9-10,12H2
InChIKeyMCEXZNWCWIYMFQ-UHFFFAOYSA-N
XLogP5.99
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.32
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [5-(3,4-dichlorophenyl)furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione with MolForge

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Related Compounds

[4-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione
CID 126212441
2-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2440562
3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-nitrophenyl)furan-2-yl]methanone
CID 27659581
[5-(3-chloro-4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
CID 16957260
2-chloro-5-[5-(piperidine-1-carbothioyl)furan-2-yl]benzoic acid
CID 126210364
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7725005
[5-(3-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione
CID 741694
5-(3,4-dichlorophenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 2237354
(5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126387039
[3-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 8815270
[4-(3,4-dichlorophenyl)phenyl]-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]methanone
CID 121153401
pyridin-2-yl 5-(3,4-dichlorophenyl)furan-2-carboxylate
CID 142747435

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dichlorophenyl)furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione?
The IUPAC name of [5-(3,4-dichlorophenyl)furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione (CID 126200993) is [5-(3,4-dichlorophenyl)furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione.
What is the SMILES notation for [5-(3,4-dichlorophenyl)furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione?
The canonical SMILES for [5-(3,4-dichlorophenyl)furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione is S=C(c1ccc(-c2ccc(Cl)c(Cl)c2)o1)N1CCc2ccccc2C1.
What is the InChIKey of [5-(3,4-dichlorophenyl)furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione?
The InChIKey is MCEXZNWCWIYMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2NOS/c21-16-6-5-14(11-17(16)22)18-7-8-19(24-18)20(25)23-10-9-13-3-1-2-4-15(13)12-23/h1-8,11H,9-10,12H2.
What are the key properties of [5-(3,4-dichlorophenyl)furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione?
[5-(3,4-dichlorophenyl)furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione has a molecular weight of 388.32 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dichlorophenyl)furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione is sourced from PubChem (CID 126200993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).